69400986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 11 24 11 25 26 27 28 29 30 7 8 11 15 9 10 16 17 18 12 19 13 20 14 21 14 22 23 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 6 7 8 11 15 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 2.269 3.135 5.672 5.672 5.672 1.403 1.403 0.5369 0.5369 2.269 2.269 0.5369 2.269 1.403 1.403 0.8469 0 0.2269 0 2.8059 0 2.8059 1.403 2.8059 6.2089 5.135 6.2089 5.135 6.2089 5.135 5.155 3.655 0 2.5 5 3.655 2.655 4.155 2.155 2.155 4.155 1.155 1.155 0.655 4.275 4.6919 4.465 3.6181 2.465 2.465 0.845 0.845 0.035 5.465 0.31 0.31 2.81 2.81 5.31 5.31 3 8 8 8 8 8 8 6 7 7 9 10 12 13 8 9 10 12 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 137 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylpropanoic acid;trihydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylpropanoic acid;trihydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylpropanoic acid;trihydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylpropanoic acid;trihydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylpropanoic acid;trihydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 hydratropic acid;trihydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H10O2.3H2O/c1-7(9(10)11)8-5-3-2-4-6-8;;;/h2-7H,1H3,(H,10,11);3*1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VFKWAMCMVQPPEI-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.09977361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H16O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC=CC=C1)C(=O)O.O.O.O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC=CC=C1)C(=O)O.O.O.O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.09977361 14 1 0 1 0 0 0 0 4 -1